Materials Data on BaEr2CoO5 by Materials Project

Abstract

BaEr2CoO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.90 Å) and eight longer (2.98 Å) Ba–O bond lengths. Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.42 Å. Co2+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.88 Å) and four longer (2.24 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Er3+, and one Co2+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Er3+, and two equivalent Co2+ atoms to form distorted corner-sharing OBa2Er2Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.